2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide

C12H18F2IN3 — CID 111757669

IUPAC2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(F)F.I
InChIInChI=1S/C12H17F2N3.HI/c1-17(2)12(16-9-11(13)14)15-8-10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3,(H,15,16);1H
InChIKeyPJLKFFKTQOYVAK-UHFFFAOYSA-N
MW369.20 g/mol
LogP2.58
Rot. Bonds4

About 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide (PubChem CID 111757669) has the molecular formula C12H18F2IN3 and a molecular weight of 369.20 g/mol. Its IUPAC name is 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
PubChem CID111757669
Molecular FormulaC12H18F2IN3
Molecular Weight369.20 g/mol
Exact Mass369.05
IUPAC Name2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(F)F.I
InChIInChI=1S/C12H17F2N3.HI/c1-17(2)12(16-9-11(13)14)15-8-10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3,(H,15,16);1H
InChIKeyPJLKFFKTQOYVAK-UHFFFAOYSA-N
XLogP2.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
CID 111067522
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine
CID 111712711
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[2-(1,3-thiazol-2-yl)propyl]guanidine
CID 110032778
2-benzyl-3-[(1-hydroxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111801691
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074992

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide (CID 111757669) is 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCC(F)F.I.
What is the InChIKey of 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide?
The InChIKey is PJLKFFKTQOYVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3.HI/c1-17(2)12(16-9-11(13)14)15-8-10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide has a molecular weight of 369.20 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111757669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).